Simple view
Full metadata view
Authors
Statistics
Quantum-chemical and molecular dynamics study of
Quantum-chemical calculations and classical molecular dynamics simulations with the Optimized Potentials for Liquid Simulations-All Atom (OPLS-AA) force fi eld are presented for ionic liquids based on 2,5,8,11-tetraoxatridecan- 13-oate anion (TOTO) and alkali cations (Li, Na, K). Complexation energies decrease with increasing cation radius from Li to K. Cation interactions with carboxylate oxygen atoms are preferred over complexation to ether oxygens. Cross-linking occurs in the structure of the liquid because of interactions of multiple metal ions with carboxylate oxygen atoms from multiple TOTO anions. Anticorrelated motion of ions of the same charge is an important factor decreasing conductivity of the liquid. Results of modeling agree with available experimental data for Na-TOTO.
cris.lastimport.scopus | 2024-04-07T16:57:20Z | |
cris.lastimport.wos | 2024-04-09T22:58:26Z | |
dc.abstract.en | Quantum-chemical calculations and classical molecular dynamics simulations with the Optimized Potentials for Liquid Simulations-All Atom (OPLS-AA) force fi eld are presented for ionic liquids based on 2,5,8,11-tetraoxatridecan- 13-oate anion (TOTO) and alkali cations (Li, Na, K). Complexation energies decrease with increasing cation radius from Li to K. Cation interactions with carboxylate oxygen atoms are preferred over complexation to ether oxygens. Cross-linking occurs in the structure of the liquid because of interactions of multiple metal ions with carboxylate oxygen atoms from multiple TOTO anions. Anticorrelated motion of ions of the same charge is an important factor decreasing conductivity of the liquid. Results of modeling agree with available experimental data for Na-TOTO. | pl |
dc.affiliation | Wydział Chemii : Zakład Metod Obliczeniowych Chemii | pl |
dc.contributor.author | Eilmes, Andrzej - 127871 | pl |
dc.contributor.author | Kubisiak, Piotr - 126382 | pl |
dc.date.accessioned | 2015-06-09T06:27:58Z | |
dc.date.available | 2015-06-09T06:27:58Z | |
dc.date.issued | 2013 | pl |
dc.description.number | 41 | pl |
dc.description.physical | 12583-12592 | pl |
dc.description.volume | 117 | pl |
dc.identifier.doi | 10.1021/jp4070449 | pl |
dc.identifier.eissn | 1520-5207 | pl |
dc.identifier.issn | 1520-6106 | pl |
dc.identifier.uri | http://ruj.uj.edu.pl/xmlui/handle/item/9044 | |
dc.language | eng | pl |
dc.language.container | eng | pl |
dc.rights.licence | bez licencji | |
dc.subtype | Article | pl |
dc.title | Quantum-chemical and molecular dynamics study of $M^{+} [TOTO]^{-}$ (M = Li, Na, K) ionic liquids | pl |
dc.title.journal | The Journal of Physical Chemistry. B | pl |
dc.type | JournalArticle | pl |
dspace.entity.type | Publication |